2-cyclopropaneamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117876
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c12nc(NC(=O)C3CC3)sc2CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCc2c1nc(s2)NC(=O)C1CC1
• InChI: InChI=1S/C12H14N2O3S/c15-10(6-4-5-6)14-12-13-9-7(11(16)17)2-1-3-8(9)18-12/h6-7H,1-5H2,(H,16,17)(H,13,14,15)
• InChIKey: SFGXNUNGIRTMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653323
• PubChem SID: 162099097
• PubChem CID: 49657931

CALCULATED PROPERTIES

• Acid pKa: 4.0634747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0783354
• LogD (pH = 7.4): -0.5946744
• Log P: 2.5270836
• Molar Refractivity: 66.2901 cm^3
• Polarizability: 24.995596 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.221

Product Information

• Purity: 95+%